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4BKY
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BU of 4bky by Molmil
Crystal structure of unphosphorylated Maternal Embryonic Leucine zipper Kinase (MELK) in complex with pyrrolopyrazole inhibitor
Descriptor: 3'-{[(4-bromo-1-methyl-1H-pyrrol-2-yl)carbonyl]amino}-N-[(1S)-1-phenyl-2-(pyrrolidin-1-yl)ethyl]-1',4'-dihydro-5'H-spiro[cyclopropane-1,6'-pyrrolo[3,4-c]pyrazole]-5'-carboxamide, MATERNAL EMBRYONIC LEUCINE ZIPPER KINASE, UNKNOWN ATOM OR ION
Authors:Canevari, G, Re Depaolini, S, Cucchi, U, Forte, B, Carpinelli, P, Bertrand, J.A.
Deposit date:2013-04-30
Release date:2013-08-21
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:Structural Insight Into Maternal Embryonic Leucine Zipper Kinase (Melk) Conformation and Inhibition Towards Structure- Based Drug Design.
Biochemistry, 52, 2013
4BL1
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BU of 4bl1 by Molmil
Crystal structure of unphosphorylated Maternal Embryonic Leucine zipper Kinase (MELK) in complex with AMP-PNP
Descriptor: MATERNAL EMBRYONIC LEUCINE ZIPPER KINASE, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
Authors:Canevari, G, Re-Depaolini, S, Cucchi, U, Forte, B, Carpinelli, P, Bertrand, J.A.
Deposit date:2013-04-30
Release date:2013-05-08
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Crystal Structure of Unphosphorylated Maternal Embryonic Leucine Zipper Kinase
To be Published
4BKZ
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BU of 4bkz by Molmil
Crystal structure of unphosphorylated Maternal Embryonic Leucine zipper Kinase (MELK) in complex with a benzodipyrazole inhibitor
Descriptor: MATERNAL EMBRYONIC LEUCINE ZIPPER KINASE, N-(3-aminopropyl)-8-[(3-fluorophenyl)amino]-2,4,5,7-tetrahydropyrazolo[3,4-e]indazole-3-carboxamide
Authors:Canevari, G, Re Depaolini, S, Cucchi, U, Forte, B, Carpinelli, P, Bertrand, J.A.
Deposit date:2013-04-30
Release date:2013-08-21
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structural Insight Into Maternal Embryonic Leucine Zipper Kinase (Melk) Conformation and Inhibition Towards Structure- Based Drug Design.
Biochemistry, 52, 2013
5AEP
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BU of 5aep by Molmil
Novel pyrrole carboxamide inhibitors of JAK2 as potential treatment of myeloproliferative disorders
Descriptor: 1-(5-chloro-2-methylphenyl)-4-(pyrrolo[2,1-f][1,2,4]triazin-4-yl)-1H-pyrrole-2-carboxamide, TYROSINE-PROTEIN KINASE JAK2
Authors:Canevari, G, Bertrand, J, Brasca, M.G, Nesi, M, Amboldi, N, Avanzi, N, Bindi, S, Casero, D, Ciomei, M, Colombo, N, Cribioli, S, Fachin, G, Felder, E.R, Galvani, A, Isacchi, A, Motto, I, Panzeri, A, Gnocchi, P, Donati, D.
Deposit date:2015-01-08
Release date:2015-04-29
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Novel Pyrrole Carboxamide Inhibitors of Jak2 as Potential Treatment of Myeloproliferative Disorders.
Bioorg.Med.Chem., 23, 2015
3JQP
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BU of 3jqp by Molmil
Crystal structure of the H286L mutant of Ferredoxin-NADP+ reductase from Plasmodium falciparum with 2'P-AMP
Descriptor: ADENOSINE-2'-5'-DIPHOSPHATE, FLAVIN-ADENINE DINUCLEOTIDE, Ferredoxin NADP reductase
Authors:Canevari, G, Milani, M, Bolognesi, M.
Deposit date:2009-09-07
Release date:2010-01-12
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (3 Å)
Cite:Plasmodium falciparum ferredoxin-NADP+ reductase His286 plays a dual role in NADP(H) binding and catalysis
Biochemistry, 48, 2009
3JQR
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BU of 3jqr by Molmil
Crystal structure of the H286L mutant of Ferredoxin-NADP+ reductase from Plasmodium falciparum
Descriptor: FLAVIN-ADENINE DINUCLEOTIDE, Ferredoxin NADP reductase
Authors:Canevari, G, Milani, M, Bolognesi, M.
Deposit date:2009-09-07
Release date:2010-01-12
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Plasmodium falciparum ferredoxin-NADP+ reductase His286 plays a dual role in NADP(H) binding and catalysis
Biochemistry, 48, 2009
3JQQ
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BU of 3jqq by Molmil
Crystal structure of the H286K mutant of Ferredoxin-NADP+ reductase from Plasmodium falciparum in complex with 2'P-AMP
Descriptor: ADENOSINE-2'-5'-DIPHOSPHATE, FLAVIN-ADENINE DINUCLEOTIDE, Ferredoxin NADP reductase
Authors:Canevari, G, Milani, M, Bolognesi, M.
Deposit date:2009-09-07
Release date:2010-01-12
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Plasmodium falciparum ferredoxin-NADP+ reductase His286 plays a dual role in NADP(H) binding and catalysis
Biochemistry, 48, 2009
4D0X
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BU of 4d0x by Molmil
Pyrrole-3-carboxamides as potent and selective JAK2 inhibitors
Descriptor: 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide, GLYCEROL, TYROSINE-PROTEIN KINASE JAK2
Authors:Canevari, G, Fasolini, M, Bertrand, J, Brasca, M.G, Nesi, M, Avanzi, N, Ballinari, D, Bandiera, T, Bindi, S, Carenzi, D, Casero, D, Ceriani, L, Ciomei, M, Cirla, A, Colombo, M, Cribioli, S, Cristiani, C, Della Vedova, F, Fachin, G, Felder, E.R, Galvani, A, Isacchi, A, Mirizzi, D, Motto, I, Panzeri, A, Pesenti, E, Vianello, P, Gnocchi, P, Donati, D.
Deposit date:2014-04-30
Release date:2014-07-23
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:Pyrrole-3-Carboxamides as Potent and Selective Jak2 Inhibitors.
Bioorg.Med.Chem., 22, 2014
5M5A
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BU of 5m5a by Molmil
Crystal structure of MELK in complex with an inhibitor
Descriptor: CHLORIDE ION, K-252A, Maternal embryonic leucine zipper kinase, ...
Authors:Canevari, G, Re Depaolini, S, Casale, E, Felder, E, Kuster, B, Heinzlmeir, S.
Deposit date:2016-10-21
Release date:2017-12-06
Last modified:2019-04-24
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:The target landscape of clinical kinase drugs.
Science, 358, 2017
5MAH
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BU of 5mah by Molmil
Crystal structure of MELK in complex with an inhibitor
Descriptor: CHLORIDE ION, GLYCEROL, Maternal embryonic leucine zipper kinase, ...
Authors:Canevari, G, Re Depaolini, S, Casale, E, Felder, E, Kuster, B, Heinzlmeir, S.
Deposit date:2016-11-03
Release date:2017-12-06
Last modified:2017-12-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:The target landscape of clinical kinase drugs.
Science, 358, 2017
5MAF
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BU of 5maf by Molmil
Crystal structure of MELK in complex with an inhibitor
Descriptor: CHLORIDE ION, DIMETHYL SULFOXIDE, Maternal embryonic leucine zipper kinase, ...
Authors:Canevari, G, Re Depaolini, S, Casale, E, Felder, E, Kuster, B, Heinzlmeir, S.
Deposit date:2016-11-03
Release date:2017-12-06
Last modified:2017-12-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:The target landscape of clinical kinase drugs.
Science, 358, 2017
5MAI
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BU of 5mai by Molmil
Crystal structure of MELK in complex with an inhibitor
Descriptor: 3-[(3~{Z})-3-[[[4-[(dimethylamino)methyl]phenyl]amino]-phenyl-methylidene]-2-oxidanylidene-1~{H}-indol-6-yl]-~{N}-ethyl-prop-2-ynamide, DIMETHYL SULFOXIDE, Maternal embryonic leucine zipper kinase
Authors:Canevari, G, Re Depaolini, S, Casale, E, Felder, E, Kuster, B, Heinzlmeir, S.
Deposit date:2016-11-03
Release date:2017-12-06
Last modified:2017-12-13
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:The target landscape of clinical kinase drugs.
Science, 358, 2017
5MAG
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BU of 5mag by Molmil
Crystal structure of MELK in complex with an inhibitor
Descriptor: DIMETHYL SULFOXIDE, GLYCEROL, Maternal embryonic leucine zipper kinase, ...
Authors:Canevari, G, Re Depaolini, S, Casale, E, Felder, E, Kuster, B, Heinzlmeir, S.
Deposit date:2016-11-03
Release date:2017-12-06
Last modified:2017-12-13
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:The target landscape of clinical kinase drugs.
Science, 358, 2017
5FTQ
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BU of 5ftq by Molmil
Crystal structure of the ALK kinase domain in complex with Cmpd 17
Descriptor: ALK TYROSINE KINASE RECEPTOR, GLYCEROL, N-[5-(3,5-DIFLUOROBENZYL)-1H-INDAZOL-3-YL]-2-[(4-HYDROXYCYCLOHEXYL)AMINO]-4-(4-METHYLPIPERAZIN-1-YL) BENZAMIDE
Authors:Bossi, R, Canevari, G, Fasolini, M, Menichincheri, M, Ardini, E, Magnaghi, P, Avanzi, N, Banfi, P, Buffa, L, Ceriani, L, Colombo, M, Corti, L, Donati, D, Felder, E, Fiorelli, C, Fiorentini, F, Galvani, A, Isacchi, A, Lombardi Borgia, A, Marchionni, C, Nesi, M, Orrenius, C, Panzeri, A, Perrone, E, Pesenti, E, Rusconi, L, Saccardo, M.B, Vanotti, E, Orsini, P.
Deposit date:2016-01-14
Release date:2016-04-06
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Discovery of Entrectinib: A New 3-Aminoindazole as a Potent Anaplastic Lymphoma Kinase (Alk), C-Ros Oncogene 1 Kinase (Ros1), and Pan-Tropomyosin Receptor Kinases (Pan-Trks) Inhibitor.
J.Med.Chem., 59, 2016
5FTO
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BU of 5fto by Molmil
Crystal structure of the ALK kinase domain in complex with Entrectinib
Descriptor: ALK TYROSINE KINASE RECEPTOR, Entrectinib
Authors:Bossi, R, Canevari, G, Fasolini, M, Menichincheri, M, Ardini, E, Magnaghi, P, Avanzi, N, Banfi, P, Buffa, L, Ceriani, L, Colombo, M, Corti, L, Donati, D, Felder, E, Fiorelli, C, Fiorentini, F, Galvani, A, Isacchi, A, Lombardi Borgia, A, Marchionni, C, Nesi, M, Orrenius, C, Panzeri, A, Perrone, E, Pesenti, E, Rusconi, L, Saccardo, M.B, Vanotti, E, Orsini, P.
Deposit date:2016-01-14
Release date:2016-04-06
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.22 Å)
Cite:Discovery of Entrectinib: A New 3-Aminoindazole as a Potent Anaplastic Lymphoma Kinase (Alk), C-Ros Oncogene 1 Kinase (Ros1), and Pan-Tropomyosin Receptor Kinases (Pan-Trks) Inhibitor.
J.Med.Chem., 59, 2016
4D0W
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BU of 4d0w by Molmil
Pyrrole-3-carboxamides as potent and selective JAK2 inhibitors
Descriptor: 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide, GLYCEROL, TYROSINE-PROTEIN KINASE JAK2
Authors:Bertrand, J, Canevari, G, Fasolini, M, Brasca, M.G, Nesi, M, Avanzi, N, Ballinari, D, Bandiera, T, Bindi, S, Carenzi, D, Casero, D, Ceriani, L, Ciomei, M, Cirla, A, Colombo, M, Cribioli, S, Cristiani, C, Della Vedova, F, Fachin, G, Felder, E.R, Galvani, A, Isacchi, A, Mirizzi, D, Motto, I, Panzeri, A, Pesenti, E, Vianello, P, Gnocchi, P, Donati, D.
Deposit date:2014-04-30
Release date:2014-07-23
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:Pyrrole-3-Carboxamides as Potent and Selective Jak2 Inhibitors.
Bioorg.Med.Chem., 22, 2014
4D1S
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BU of 4d1s by Molmil
Pyrrole-3-carboxamides as potent and selective JAK2 inhibitors
Descriptor: 2-(5-chloro-2-methylphenyl)-1-methyl-5-(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)-1H-pyrrole-3-carboxamide, TYROSINE-PROTEIN KINASE JAK2
Authors:Bertrand, J, Canevari, G, Fasolini, M, Brasca, M.G, Nesi, M, Avanzi, N, Ballinari, D, Bandiera, T, Bindi, S, Carenzi, D, Casero, D, Ceriani, L, Ciomei, M, Cirla, A, Colombo, M, Cribioli, S, Cristiani, C, Della Vedova, F, Fachin, G, Felder, E.R, Galvani, A, Isacchi, A, Mirizzi, D, Motto, I, Panzeri, A, Pesenti, E, Vianello, P, Gnocchi, P, Donati, D.
Deposit date:2014-05-05
Release date:2014-07-23
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.66 Å)
Cite:Pyrrole-3-Carboxamides as Potent and Selective Jak2 Inhibitors.
Bioorg.Med.Chem., 22, 2014
3MUP
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BU of 3mup by Molmil
cIAP1-BIR3 domain in complex with the Smac-mimetic compound Smac037
Descriptor: (3S,6S,7R,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-7-(2-aminoethyl)-N-(diphenylmethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide, Baculoviral IAP repeat-containing protein 2, ZINC ION
Authors:Cossu, F, Malvezzi, F, Canevari, G, Milani, M.
Deposit date:2010-05-03
Release date:2010-11-24
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Recognition of Smac-mimetic compounds by the BIR domain of cIAP1
Protein Sci., 19, 2010
3OZ1
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BU of 3oz1 by Molmil
cIAP1-BIR3 domain in complex with the Smac-mimetic compound Smac066
Descriptor: (3S,6S,7R,9aS)-7-[2-(benzylamino)ethyl]-N-(diphenylmethyl)-6-{[(2S)-2-(methylamino)butanoyl]amino}-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide, Baculoviral IAP repeat-containing protein 2, ZINC ION
Authors:Cossu, F, Malvezzi, F, Mastrangelo, E, Canevari, G, Bolognesi, M, Milani, M.
Deposit date:2010-09-24
Release date:2010-11-24
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (3 Å)
Cite:Recognition of Smac-mimetic compounds by the BIR3 domain of cIAP1
Protein Sci., 2010
3QJ4
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BU of 3qj4 by Molmil
Crystal structure of Human Renalase (isoform 1)
Descriptor: FLAVIN-ADENINE DINUCLEOTIDE, Renalase, SULFATE ION
Authors:Milani, M, Ciriello, F, Baroni, S, Pandini, V, Aliverti, A, Canevari, G, Bolognesi, M.
Deposit date:2011-01-28
Release date:2011-07-13
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:FAD-binding site and NADP reactivity in human renalase: a new enzyme involved in blood pressure regulation
J.Mol.Biol., 411, 2011
5LBY
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BU of 5lby by Molmil
Structure of the human quinone reductase 2 (NQO2) in complex with crenolanib
Descriptor: 1-(2-{5-[(3-Methyloxetan-3-yl)methoxy]-1H-benzimidazol-1-yl}quinolin-8-yl)piperidin-4-amine, FLAVIN-ADENINE DINUCLEOTIDE, Ribosyldihydronicotinamide dehydrogenase [quinone], ...
Authors:Schneider, S, Medard, G, Kuester, B.
Deposit date:2016-06-17
Release date:2017-11-29
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:The target landscape of clinical kinase drugs.
Science, 358, 2017
5LBZ
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BU of 5lbz by Molmil
Structure of the human quinone reductase 2 (NQO2) in complex with pacritinib
Descriptor: 11-(2-pyrrolidin-1-yl-ethoxy)-14,19-dioxa-5,7,26-triaza-tetracyclo[19.3.1.1(2,6).1(8,12)]heptacosa-1(25),2(26),3,5,8,10,12(27),16,21,23-decaene, FLAVIN-ADENINE DINUCLEOTIDE, Ribosyldihydronicotinamide dehydrogenase [quinone], ...
Authors:Schneider, S, Medard, G, Kuster, B.
Deposit date:2016-06-17
Release date:2017-11-29
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:The target landscape of clinical kinase drugs.
Science, 358, 2017
5LBW
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BU of 5lbw by Molmil
Structure of the human quinone reductase 2 (NQO2) in complex with volitinib
Descriptor: FLAVIN-ADENINE DINUCLEOTIDE, Ribosyldihydronicotinamide dehydrogenase [quinone], ZINC ION, ...
Authors:Schneider, S, Medard, G, Kuester, B.
Deposit date:2016-06-17
Release date:2017-11-29
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:The target landscape of clinical kinase drugs.
Science, 358, 2017
3G76
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BU of 3g76 by Molmil
Crystal structure of XIAP-BIR3 in complex with a bivalent compound
Descriptor: 1,1'-{hexa-2,4-diyne-1,6-diylbis[oxy{(2S,3R)-2-[(N-methyl-L-alanyl)amino]-1-oxobutane-3,1-diyl}(2S)pyrrolidine-1,2-diylmethanediyl]}bis[5-(phenylsulfanyl)-1H-tetrazole], Baculoviral IAP repeat-containing protein 4, ZINC ION
Authors:Cossu, F, Milani, M, Mastrangelo, E, Bolognesi, M.
Deposit date:2009-02-09
Release date:2009-05-12
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (3 Å)
Cite:Structural basis for bivalent smac-mimetics recognition in the IAP protein family
J.Mol.Biol., 392, 2009

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